\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1} \usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,wrapfig,txfonts} \usepackage[version=4]{mhchem} %\usepackage{natbib} %\bibliographystyle{achemso} \newcommand{\ie}{\textit{i.e.}} \newcommand{\eg}{\textit{e.g.}} \newcommand{\alert}[1]{\textcolor{black}{#1}} \usepackage[normalem]{ulem} \newcommand{\titou}[1]{\textcolor{red}{#1}} \newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}} \newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}} \newcommand{\toto}[1]{\textcolor{green}{#1}} \newcommand{\trashAS}[1]{\textcolor{green}{\sout{#1}}} \newcommand{\AS}[1]{\toto{(\underline{\bf AS}: #1)}} \newcommand{\ant}[1]{\textcolor{orange}{#1}} \newcommand{\SI}{\textcolor{blue}{Supporting Information}} \newcommand{\mc}{\multicolumn} \newcommand{\fnm}{\footnotemark} \newcommand{\fnt}{\footnotetext} \newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}} \newcommand{\QP}{\textsc{quantum package}} \newcommand{\hI}{\Hat{1}} \newcommand{\hT}{\Hat{T}} \newcommand{\hH}{\Hat{H}} \newcommand{\bH}{\Bar{H}} \newcommand{\ERI}[2]{v_{#1}^{#2}} \newcommand{\EHF}{E_\text{HF}} \newcommand{\EDOCI}{E_\text{DOCI}} \newcommand{\EFCI}{E_\text{FCI}} \newcommand{\ECC}{E_\text{CC}} \newcommand{\EVCC}{E_\text{VCC}} \newcommand{\EpCCD}{E_\text{pCCD}} \newcommand{\si}{\sigma} \usepackage[ colorlinks=true, citecolor=blue, breaklinks=true ]{hyperref} \urlstyle{same} \begin{document} \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} \title{Seniority vs Excitation degree} \author{F\'abris Kossoski} \email{fkossoski@irsamc.ups-tlse.fr} \affiliation{\LCPQ} \author{Pierre-Fran\c{c}ois Loos} \email{loos@irsamc.ups-tlse.fr} \affiliation{\LCPQ} % Abstract \begin{abstract} % %\bigskip %\begin{center} % \boxed{\includegraphics[width=0.4\linewidth]{TOC}} %\end{center} %\bigskip \end{abstract} % Title \maketitle %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Introduction} \label{sec:intro} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Computational details} \label{sec:compdet} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% A selected version of DOCI was implemented in {\QP} via a straightforward modification of the \textit{configuration interaction using a perturbative selection made iteratively} (CIPSI) algorithm \cite{Huron_1973,Giner_2013,Giner_2015} where only the seniority zero determinants of the FCI space are considered. \cite{Garniron_2017b,Garniron_2018,Garniron_2019} (Note that the calculation of the second-order perturbative correction is also restricted to the seniority zero subspace. \cite{Garniron_2017b}) A similar modification has been employed by Shepherd \textit{et al.} \cite{Shepherd_2016} to perform DOCI calculations within FCIQMC. \cite{Booth_2009} The FCI calculations presented here are also performed with the CIPSI algorithm implemented in {\QP}. \cite{Huron_1973,Giner_2013,Giner_2015,Garniron_2019} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Results and discussion} \label{sec:res} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Conclusion} \label{sec:ccl} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{acknowledgements} This work was performed using HPC resources from CALMIP (Toulouse) under allocation 2021-18005. This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481). \end{acknowledgements} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %\section*{Supporting information available} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %\section*{Data availability statement} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %The data that support the findings of this study are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \bibliography{seniority} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \end{document}